1,4-Pentadiene

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  • Identifiers

    CAS number
    591-93-5

    Molecular formula
    C5H8

    SMILES
    C=CCC=C

    Safety labels

    Flammable
    Flammable

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Pungent 52.03%
    Green 50.37%
    Gassy 44.81%
    Fruity 39.88%
    Alliaceous 28.71%
    Sharp 27.94%
    Vegetable 23.56%
    Ethereal 22.65%
    Radish 22.29%
    Garlic 21.36%

     

    Flavor
    Garlic 23.68%
    Pungent 20.88%
    Mustard 19.83%
    Formyl 19.12%
    Alliaceous 19.11%
    Nitrile 19.08%
    Rotten 18.97%
    Pumpkin 18.93%
    Biscuit 18.82%
    Mousy 18.51%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.4 (weak base)

    Molecular weight
    68.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -234.9 °F (USCG, 1999)

    Boiling point

    • 78.8 °F at 760 mmHg (USCG, 1999)

    Flash point

    • -42.22 ˚C est.
    • 40 °F (USCG, 1999)

  • Synonyms

    • 1,4-PENTADIENE
    • Penta-1,4-diene
    • 591-93-5
    • Pentadiene-1,4
    • UNII-A5IF861OQ5
    • A5IF861OQ5
    • EINECS 209-736-9
    • NSC 73902
    • NSC-73902
    • CH2=CHCH2CH=CH2
    • DTXSID8060456
    • allylethylene
    • divinylmethane
    • RefChem:73374
    • DTXCID4042549
    • InChI=1/C5H8/c1-3-5-4-2/h3-4H,1-2,5H
    • QYZLKGVUSQXAMU-UHFFFAOYSA-N
    • MFCD00008665
    • NSC73902
    • 1,4-Pentadiene, 99%
    • SCHEMBL23546
    • SCHEMBL25627
    • SCHEMBL117925
    • SCHEMBL132317
    • SCHEMBL821355
    • SCHEMBL1114170
    • SCHEMBL4524575
    • SCHEMBL4667243
    • SCHEMBL4667264
    • SCHEMBL6913000
    • SCHEMBL8935143
    • AKOS025295503
    • NS00034106
    • P0038
    • D91889
    • A832205
    • Q161535
    • 591-93-5

  • Applications

    1,4-Pentadiene (CAS 591-93-5) is primarily used as a reactive dienic monomer and building block in industrial organic synthesis. In polymers/plastics, it serves as a monomer and crosslinking component for specialty conjugated-diene polymers and resins. In coatings and inks, it can function as a reactive diluent or crosslinking agent to enhance cure and network formation in UV- or heat-curing systems. In adhesives, it is employed to improve polymer networking through crosslinking or co-monomer functionality. It may also be used as a precursor for Diels–Alder adducts and related conjugated intermediates in electronics materials and other specialty applications, subject to process controls and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 337.38
    methanol 247.26
    isopropanol 231.15
    water 0.11
    ethyl acetate 348.05
    n-propanol 296.23
    acetone 352.93
    n-butanol 395.19
    acetonitrile 188.23
    DMF 180.99
    toluene 188.32
    isobutanol 204.61
    1,4-dioxane 510.64
    methyl acetate 242.21
    THF 1149.91
    2-butanone 345.2
    n-pentanol 245.81
    sec-butanol 266.93
    n-hexane 479.57
    ethylene glycol 32.71
    NMP 364.34
    cyclohexane 545.26
    DMSO 286.64
    n-butyl acetate 942.47
    n-octanol 164.47
    chloroform 641.81
    n-propyl acetate 258.99
    acetic acid 225.72
    dichloromethane 536.83
    cyclohexanone 600.07
    propylene glycol 55.36
    isopropyl acetate 206.14
    DMAc 146.05
    2-ethoxyethanol 177.58
    isopentanol 282.99
    n-heptane 756.9
    ethyl formate 168.27
    1,2-dichloroethane 349.42
    n-hexanol 658.84
    2-methoxyethanol 261.03
    isobutyl acetate 163.78
    tetrachloromethane 222.1
    n-pentyl acetate 228.24
    transcutol 594.18
    n-heptanol 183.61
    ethylbenzene 100.18
    MIBK 184.7
    2-propoxyethanol 508.77
    tert-butanol 287.46
    MTBE 338.71
    2-butoxyethanol 205.77
    propionic acid 200.51
    o-xylene 106.61
    formic acid 35.36
    diethyl ether 627.0
    m-xylene 115.24
    p-xylene 118.77
    chlorobenzene 226.27
    dimethyl carbonate 50.37
    n-octane 146.67
    formamide 41.09
    cyclopentanone 597.4
    2-pentanone 340.92
    anisole 141.91
    cyclopentyl methyl ether 573.36
    gamma-butyrolactone 480.77
    1-methoxy-2-propanol 209.29
    pyridine 348.25
    3-pentanone 260.66
    furfural 317.82
    n-dodecane 62.81
    diethylene glycol 188.06
    diisopropyl ether 193.26
    tert-amyl alcohol 260.24
    acetylacetone 227.11
    n-hexadecane 68.53
    acetophenone 114.17
    methyl propionate 196.47
    isopentyl acetate 546.26
    trichloroethylene 472.71
    n-nonanol 146.52
    cyclohexanol 402.68
    benzyl alcohol 90.08
    2-ethylhexanol 528.35
    isooctanol 141.46
    dipropyl ether 906.01
    1,2-dichlorobenzene 170.39
    ethyl lactate 67.51
    propylene carbonate 302.81
    n-methylformamide 104.56
    2-pentanol 284.39
    n-pentane 388.91
    1-propoxy-2-propanol 512.96
    1-methoxy-2-propyl acetate 348.36
    2-(2-methoxypropoxy) propanol 163.1
    mesitylene 81.7
    ε-caprolactone 452.15
    p-cymene 153.9
    epichlorohydrin 447.24
    1,1,1-trichloroethane 384.13
    2-aminoethanol 78.03
    morpholine-4-carbaldehyde 271.44
    sulfolane 446.85
    2,2,4-trimethylpentane 99.62
    2-methyltetrahydrofuran 916.4
    n-hexyl acetate 262.45
    isooctane 83.96
    2-(2-butoxyethoxy)ethanol 232.64
    sec-butyl acetate 165.09
    tert-butyl acetate 214.94
    decalin 130.34
    glycerin 60.22
    diglyme 391.67
    acrylic acid 124.96
    isopropyl myristate 127.97
    n-butyric acid 363.73
    acetyl acetate 176.41
    di(2-ethylhexyl) phthalate 82.78
    ethyl propionate 196.99
    nitromethane 218.37
    1,2-diethoxyethane 538.21
    benzonitrile 148.34
    trioctyl phosphate 72.9
    1-bromopropane 560.9
    gamma-valerolactone 454.42
    n-decanol 116.22
    triethyl phosphate 130.11
    4-methyl-2-pentanol 135.84
    propionitrile 218.35
    vinylene carbonate 198.01
    1,1,2-trichlorotrifluoroethane 220.87
    DMS 124.78
    cumene 71.62
    2-octanol 128.5
    2-hexanone 302.48
    octyl acetate 150.46
    limonene 374.08
    1,2-dimethoxyethane 358.45
    ethyl orthosilicate 149.84
    tributyl phosphate 105.1
    diacetone alcohol 183.74
    N,N-dimethylaniline 87.12
    acrylonitrile 158.11
    aniline 167.5
    1,3-propanediol 139.26
    bromobenzene 248.2
    dibromomethane 544.49
    1,1,2,2-tetrachloroethane 391.39
    2-methyl-cyclohexyl acetate 271.8
    tetrabutyl urea 126.78
    diisobutyl methanol 254.89
    2-phenylethanol 187.34
    styrene 122.71
    dioctyl adipate 141.29
    dimethyl sulfate 68.31
    ethyl butyrate 518.89
    methyl lactate 67.21
    butyl lactate 126.56
    diethyl carbonate 232.47
    propanediol butyl ether 126.58
    triethyl orthoformate 322.05
    p-tert-butyltoluene 149.46
    methyl 4-tert-butylbenzoate 117.19
    morpholine 543.22
    tert-butylamine 255.89
    n-dodecanol 100.97
    dimethoxymethane 194.43
    ethylene carbonate 190.37
    cyrene 109.14
    2-ethoxyethyl acetate 202.17
    2-ethylhexyl acetate 536.19
    1,2,4-trichlorobenzene 185.61
    4-methylpyridine 300.69
    dibutyl ether 458.33
    2,6-dimethyl-4-heptanol 254.89
    DEF 271.25
    dimethyl isosorbide 304.85
    tetrachloroethylene 294.63
    eugenol 106.61
    triacetin 157.08
    span 80 193.65
    1,4-butanediol 50.31
    1,1-dichloroethane 388.16
    2-methyl-1-pentanol 197.01
    methyl formate 82.43
    2-methyl-1-butanol 282.91
    n-decane 114.21
    butyronitrile 332.1
    3,7-dimethyl-1-octanol 195.77
    1-chlorooctane 205.8
    1-chlorotetradecane 89.25
    n-nonane 140.06
    undecane 79.29
    tert-butylcyclohexane 119.04
    cyclooctane 203.9
    cyclopentanol 345.53
    tetrahydropyran 924.4
    tert-amyl methyl ether 285.7
    2,5,8-trioxanonane 261.33
    1-hexene 608.77
    2-isopropoxyethanol 136.33
    2,2,2-trifluoroethanol 49.36
    methyl butyrate 259.09

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction